Experiment: 1CV8

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		6		5 M AMMONIUM ACETATE, 2MM DTT, 5MM E-64, 50 MM MES/TRIS BUFFER PH 6.0 5MM E-64

Crystal Properties
Matthews coefficient	Solvent content
2.62	53

Symmetry
Space Group	P 65 2 2

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	283	IMAGE PLATE	MARRESEARCH	MIRRORS	1994-02-16	M

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	MPG/DESY, HAMBURG BEAMLINE BW6		MPG/DESY, HAMBURG	BW6

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	Net I Over Average Sigma (I)	Redundancy	Number Reflections (All)	Number Reflections (Observed)	Observed Criterion Sigma (F)	Observed Criterion Sigma (I)	B (Isotropic) From Wilson Plot
1	1.72	46.6	82.3	0.062	20.8	2		19765			16.85

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
	1.72	1.8	63		0.07	10	1.5

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Resolution (High)	Resolution (Low)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MIR	AT LAST STEPS OF REFINEMENT	1.75	50	18172	981	82.5	0.183	0.2	0.239	RANDOM	20.66

Temperature Factor Modeling
Anisotropic B[1][1]	Anisotropic B[1][2]	Anisotropic B[1][3]	Anisotropic B[2][2]	Anisotropic B[2][3]	Anisotropic B[3][3]

RMS Deviations
Key	Refinement Restraint Deviation
p_transverse_tor	34.4
p_staggered_tor	15.6
p_planar_tor	4.5
p_scangle_it	3.9
p_mcangle_it	2.7
p_scbond_it	2.6
p_mcbond_it	1.9
p_multtor_nbd	0.255
p_chiral_restr	0.18
p_singtor_nbd	0.179

RMS Deviations
Key	Refinement Restraint Deviation
p_transverse_tor	34.4
p_staggered_tor	15.6
p_planar_tor	4.5
p_scangle_it	3.9
p_mcangle_it	2.7
p_scbond_it	2.6
p_mcbond_it	1.9
p_multtor_nbd	0.255
p_chiral_restr	0.18
p_singtor_nbd	0.179
p_xyhbond_nbd	0.118
p_planar_d	0.041
p_angle_d	0.033
p_plane_restr	0.024
p_bond_d	0.021
p_angle_deg
p_hb_or_metal_coord
p_xhyhbond_nbd
p_orthonormal_tor
p_special_tor